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rformassspectrometry / CompoundDb

Creating and using (chemical) compound databases
https://rformassspectrometry.github.io/CompoundDb/index.html
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Support import from MoNa MSP files #95

Open jorainer opened 2 years ago

jorainer commented 2 years ago

Support creation of CompDb databases from MoNa MSP files.

jorainer commented 2 years ago

Tricky thing will be to handle redundancy of compound annotations. Worst case we handle it as with MassBank, i.e. each MS2 spectrum gets its own compound.